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[ CAS No. 1201187-11-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1201187-11-2
Chemical Structure| 1201187-11-2
Chemical Structure| 1201187-11-2
Structure of 1201187-11-2 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 1201187-11-2 ]

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Product Details of [ 1201187-11-2 ]

CAS No. :1201187-11-2 MDL No. :MFCD27942135
Formula : C10H16O3 Boiling Point : -
Linear Structure Formula :- InChI Key :UCJZEMMOXTZWIQ-UHFFFAOYSA-N
M.W : 184.23 Pubchem ID :58010012
Synonyms :

Calculated chemistry of [ 1201187-11-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.8
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 49.55
TPSA : 43.37 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.54 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.94
Log Po/w (XLOGP3) : 1.24
Log Po/w (WLOGP) : 1.55
Log Po/w (MLOGP) : 1.2
Log Po/w (SILICOS-IT) : 1.98
Consensus Log Po/w : 1.58

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.5
Solubility : 5.83 mg/ml ; 0.0317 mol/l
Class : Very soluble
Log S (Ali) : -1.75
Solubility : 3.29 mg/ml ; 0.0178 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.97
Solubility : 1.98 mg/ml ; 0.0107 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.88

Safety of [ 1201187-11-2 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1201187-11-2 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 1201187-11-2 ]

[ 1201187-11-2 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 1201187-11-2 ]
  • [ 103-49-1 ]
  • [ 1201187-12-3 ]
YieldReaction ConditionsOperation in experiment
72% Stage #1: ethyl 2-ethyl-4-oxocyclopentanecarboxylate; dibenzylamine With sodium tris(acetoxy)borohydride; acetic acid In 1,2-dichloro-ethane at 20℃; for 20h; Stage #2: With sodium hydrogencarbonate In water; 1,2-dichloro-ethane for 2h; EE.1 A round-bottom flask was charged with ethyl 2-ethyl-4-oxocyclopentanecarboxylate (95.9 g, 521 mmol, Preparation No.DD.1) and DCE (1.8 L). The solution was cooled to about 0° C. and AcOH (45 mL, 780 mmol) and dibenzylamine (120 mL, 625 mmol) were added drop-wise, resulting in formation of a thick suspension. The reaction mixture was warmed to about 10° C. and additional DCE (500 mL) was added. Sodium triacetoxyborohydride (166 g, 781 mmol) was added portion-wise and the reaction mixture was stirred at room temperature for about 20 h. The reaction mixture was slowly poured into stirred saturated aqueous NaHCO3 (1.5 L), followed by the portion-wise addition of solid sodium bicarbonate (175 g,). The mixture was stirred for about 2 h and the organic layer was separated, dried over anhydrous Na2SO4, and concentrated to dryness under reduced pressure. The crude yellow oil was purified by silica gel chromatography using EtOAc/heptane as eluant (0-20% EtOAc in heptane). The solvent was removed under reduced pressure to yield ethyl 4-(dibenzylamino)-2-ethylcyclopentanecarboxylate (136.6 g, 72%) as a white solid: LC/MS (Table 2, Method a) Rt=3.26 min; MS m/z: 366 (M+H)+
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